GENERAL INFO
| Title: | /THF 7-I-PMe3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6234 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 6 H 18 I 1 Ni 1 P 2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1103.20701080 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1103.2070108 | Eh |
Spin
S^2
S**2 before annihilation = 0.7564Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.9489 | 5.7570 | 8.6538 | 12.5027 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.8204 | -12.3611 | 100.8308 | -33.6468 | -47.6909 | 119.3548 |
Report data
This HTML file
